(1S,2R,5S,10R,11S,15S)-14-[(1Z)-1-(hydroxyimino)ethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-dien-5-yl acetate

• ChemBase编号: 119271
• 分子式: C23H33NO3
• 平均质量: 371.51302
• 单一同位素质量: 371.24604392
• SMILES: [C@]12(C(=CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC1)C[C@@H](OC(=O)C)CC3)C)CC2)/C(=N\O)/C)C
• Canonical SMILES: O/N=C(\C1=CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)/C
• InChI: InChI=1S/C23H33NO3/c1-14(24-26)19-7-8-20-18-6-5-16-13-17(27-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21,26H,6,8-13H2,1-4H3/b24-14-/t17-,18-,20-,21-,22-,23+/m0/s1
• InChIKey: OVKSHCIVDWZSJD-ZYCYNAJASA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10R,11S,15S)-14-[(1Z)-1-(hydroxyimino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-5-yl acetate
• IUPAC传统名: (1S,2R,5S,10R,11S,15S)-14-[(1Z)-1-(hydroxyimino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-5-yl acetate
• 别名: (3S,8R,9S,10R,13S,14S)-17-((Z)-1-(hydroxyimino)ethyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate

登记号

• PubChem SID: 162107467
• PubChem CID: 6538701

理论计算性质

• Acid pKa: 11.312022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.880089
• LogD (pH = 7.4): 3.8822656
• Log P: 3.8823514
• 摩尔折射率: 107.6058 cm^3
• 极化性: 41.87549 Å^3
• 极化表面积: 58.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true